4-(benzenesulfonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide

C24H25F3N6O4S — CID 66686640

IUPAC4-(benzenesulfonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide
SMILESO=C(NCCNC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C24H25F3N6O4S/c25-24(26,27)21-20(17-33(30-21)18-7-3-1-4-8-18)22(34)28-11-12-29-23(35)31-13-15-32(16-14-31)38(36,37)19-9-5-2-6-10-19/h1-10,17H,11-16H2,(H,28,34)(H,29,35)
InChIKeyYAXGRVNBIPSSSI-UHFFFAOYSA-N
MW550.56 g/mol
LogP2.34
Rot. Bonds7

About 4-(benzenesulfonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide

4-(benzenesulfonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide (PubChem CID 66686640) has the molecular formula C24H25F3N6O4S and a molecular weight of 550.56 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide
PubChem CID66686640
Molecular FormulaC24H25F3N6O4S
Molecular Weight550.56 g/mol
Exact Mass550.16
IUPAC Name4-(benzenesulfonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide
SMILESO=C(NCCNC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C24H25F3N6O4S/c25-24(26,27)21-20(17-33(30-21)18-7-3-1-4-8-18)22(34)28-11-12-29-23(35)31-13-15-32(16-14-31)38(36,37)19-9-5-2-6-10-19/h1-10,17H,11-16H2,(H,28,34)(H,29,35)
InChIKeyYAXGRVNBIPSSSI-UHFFFAOYSA-N
XLogP2.34
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.56
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 164625313
2-[4-[4-(2,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
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CID 4808765
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N-(benzenesulfonyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 166626972
US10138229, Example 11
CID 73052587
N-methyl-2-{[1-(5-methyl-1-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]sulfonyl}acetamide
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N-(4-methylphenyl)sulfonyl-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-(benzenesulfonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide (CID 66686640) is 4-(benzenesulfonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide is O=C(NCCNC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1cn(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of 4-(benzenesulfonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide?
The InChIKey is YAXGRVNBIPSSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O4S/c25-24(26,27)21-20(17-33(30-21)18-7-3-1-4-8-18)22(34)28-11-12-29-23(35)31-13-15-32(16-14-31)38(36,37)19-9-5-2-6-10-19/h1-10,17H,11-16H2,(H,28,34)(H,29,35).
What are the key properties of 4-(benzenesulfonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide?
4-(benzenesulfonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide has a molecular weight of 550.56 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 66686640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).